element(s): ['Al'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.039'] model name: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[4.039, 0, 0], [0, 4.039, 0], [0, 0, 4.039]] ========================================= Step Time Energy fmax BFGS: 0 11:10:10 -11.553359 0.004678 BFGS: 1 11:10:10 -11.553360 0.004282 BFGS: 2 11:10:10 -11.553364 0.000005 BFGS: 3 11:10:10 -11.553364 0.000000 Minimization converged after 3 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 2.673295839360456e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.97961949e-36]] cellpar = Cell([[4.03979843574823, 1.6263720908224096e-32, 2.5209408763875893e-34], [1.537761611555141e-32, 4.03979843574823, 1.621330261245827e-19], [7.930111907554593e-37, 1.6213302612458284e-19, 4.03979843574823]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-2.67329584e-10 -2.67329584e-10 -2.67329584e-10 -1.93537103e-27 -5.66450976e-34 -2.91522878e-51] energy per atom = -2.8883410495316384 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0